Articles written in Journal of Chemical Sciences

    • Ab initio study of 1:1 complexes of nitrogen trifluoride with nitrous oxide and carbon dioxide in vacuo

      Abdolvahab Seif R Bagherzadeh Moein Goodarzi Khaled Azizi

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      Quantum chemical calculations are carried out in order to investigate the heterodimers of NF3 with isoelectronic and isostructure species of N2O and CO2 in gas phase within the MP2 (Møller-Plesset perturbation) and CCSD(T) levels. Three and four minima are located on the potential energy surfaces of NF3-CO2 and NF3-N2O systems at the MP2/aug-cc-PVDZ level, respectively. Single-point energy calculations at the MP2/aug-cc-PVTZ and CCSD(T)/aug-cc-PVDZ levels confirm results obtained at the MP2/aug-cc-PVDZ level show that atmospheric roles of NF3-N2O and NF3-CO2 systems are similar. The atom in molecules theory was applied to analyse the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to obtain charge transfer quota among heterodimers.

    • Insight into 1:1 complexes of H2O with NF3 and CF2Cl2: a quantum chemical approach


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      The competition of hydrogen, halogen and pnicogen bonding to the stability of the atmospheric complexes is interesting, especially where the molecules by the most abundant greenhouse effect in the atmosphere are subject of interest. In the present work, we have computationally studied the addition of H2O to the NF3 and C2FCl2 molecules to reveal the electronic and structural features of the NF3-H2O and CF2Cl2-H2O complexes through DFT, MP2 and CCSD (T) methods. The interaction energies, geometry and electronic properties including charge transfer, energy gap, NEDA and AIM analyses of all the complexes werecalculated to discuss the nature and strength of intermolecular interactions. The results indicate that the role of halogen bonding is more obvious than that of hydrogen and pnicogen bonding, and compared with the NF3,CF2Cl2 is more effectively stabilized by the H2O molecules

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